LAMMPS (18 Feb 2013)
# 3d Lennard-Jones melt

newton          off
package 	gpu force/neigh 0 1 1 threads_per_atom 8

variable	x index 2
variable	y index 2
variable	z index 2

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*2

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 40
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 256000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut/gpu 5.0
pair_coeff	1 1 1.0 1.0 5.0

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

thermo 		100
run		1000
Memory usage per processor = 20.382 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -7.1616924            0   -5.0017009   -5.6743468 
     100   0.75998442   -6.1430228            0   -5.0030506  -0.43702261 
     200   0.75772866   -6.1397323            0   -5.0031437  -0.40563886 
     300   0.75029993   -6.1286577            0   -5.0032122  -0.33104749 
     400   0.73999255   -6.1132496            0   -5.0032651  -0.24002869 
     500   0.73223505   -6.1016739            0   -5.0033256  -0.16512851 
     600   0.72450374    -6.090118            0   -5.0033666 -0.099412819 
     700   0.71914115    -6.082123            0   -5.0034155  -0.04585998 
     800   0.71391558   -6.0743087            0   -5.0034395 -0.0061018629 
     900   0.70919683   -6.0672408            0   -5.0034497  0.033186808 
    1000    0.7053422   -6.0614666            0   -5.0034575  0.062941897 
Loop time of 21.0469 on 4 procs for 1000 steps with 256000 atoms

Pair  time (%) = 17.4649 (82.9807)
Neigh time (%) = 5.51939e-05 (0.000262242)
Comm  time (%) = 1.69517 (8.05425)
Outpt time (%) = 0.0226806 (0.107762)
Other time (%) = 1.86413 (8.85702)

Nlocal:    64000 ave 64103 max 63848 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost:    64417.2 ave 64486 max 64349 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0
